N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

C30H32N4O4S4 — CID 6207410

IUPACN-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCCC(C)NC(=O)Cc1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(CC(=O)NC(C)CC)cc4)C3=O)SC2=S)cc1
InChIInChI=1S/C30H32N4O4S4/c1-5-17(3)31-23(35)15-19-7-11-21(12-8-19)33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)22-13-9-20(10-14-22)16-24(36)32-18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,31,35)(H,32,36)/b26-25+
InChIKeyFTMKWSMQJIEZHS-OCEACIFDSA-N
MW640.88 g/mol
LogP5.24
Rot. Bonds10

About N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 6207410) has the molecular formula C30H32N4O4S4 and a molecular weight of 640.88 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
PubChem CID6207410
Molecular FormulaC30H32N4O4S4
Molecular Weight640.88 g/mol
Exact Mass640.13
IUPAC NameN-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCCC(C)NC(=O)Cc1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(CC(=O)NC(C)CC)cc4)C3=O)SC2=S)cc1
InChIInChI=1S/C30H32N4O4S4/c1-5-17(3)31-23(35)15-19-7-11-21(12-8-19)33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)22-13-9-20(10-14-22)16-24(36)32-18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,31,35)(H,32,36)/b26-25+
InChIKeyFTMKWSMQJIEZHS-OCEACIFDSA-N
XLogP5.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-[4-[5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 4763027
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6207380
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6137087
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
N-hexan-2-yl-2-(4-sulfanylphenyl)acetamide
CID 107028010
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839166
2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
N-butan-2-yl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770380

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 6207410) is N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is CCC(C)NC(=O)Cc1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(CC(=O)NC(C)CC)cc4)C3=O)SC2=S)cc1.
What is the InChIKey of N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The InChIKey is FTMKWSMQJIEZHS-OCEACIFDSA-N. The full InChI is InChI=1S/C30H32N4O4S4/c1-5-17(3)31-23(35)15-19-7-11-21(12-8-19)33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)22-13-9-20(10-14-22)16-24(36)32-18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,31,35)(H,32,36)/b26-25+.
What are the key properties of N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 640.88 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 6207410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).