N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C15H15N3O3S3 — CID 3100656

IUPACN-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21
InChIInChI=1S/C15H15N3O3S3/c1-4-17-10-7-9(21-3)5-6-11(10)23-14(17)12-13(20)18(15(22)24-12)16-8(2)19/h5-7H,4H2,1-3H3,(H,16,19)/b14-12-
InChIKeyGUXNQYPBCOCOQE-OWBHPGMISA-N
MW381.50 g/mol
LogP2.71
Rot. Bonds3

About N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3100656) has the molecular formula C15H15N3O3S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID3100656
Molecular FormulaC15H15N3O3S3
Molecular Weight381.50 g/mol
Exact Mass381.03
IUPAC NameN-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21
InChIInChI=1S/C15H15N3O3S3/c1-4-17-10-7-9(21-3)5-6-11(10)23-14(17)12-13(20)18(15(22)24-12)16-8(2)19/h5-7H,4H2,1-3H3,(H,16,19)/b14-12-
InChIKeyGUXNQYPBCOCOQE-OWBHPGMISA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide with MolForge

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Related Compounds

TG-003
CID 1893668
3-Allyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3115306
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone
CID 759440
(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 1893667
1-[(2E)-3-Ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]butan-2-one
CID 759439
N-[5-(5-Methoxy-3-methyl-3H-benzothiazol-2-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetamide
CID 3100654
3-Butyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3100672
1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 647991
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 3141165
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] N,N-dimethylcarbamate
CID 172439579
(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1729275
(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanethione
CID 741402

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 3100656) is N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21.
What is the InChIKey of N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is GUXNQYPBCOCOQE-OWBHPGMISA-N. The full InChI is InChI=1S/C15H15N3O3S3/c1-4-17-10-7-9(21-3)5-6-11(10)23-14(17)12-13(20)18(15(22)24-12)16-8(2)19/h5-7H,4H2,1-3H3,(H,16,19)/b14-12-.
What are the key properties of N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3100656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).