2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide

C21H20N4O4S2 — CID 4228592

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H20N4O4S2/c1-23-17-9-8-15(25(28)29)11-18(17)31-21(23)22-19(26)12-30-13-20(27)24-10-4-6-14-5-2-3-7-16(14)24/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b22-21-
InChIKeyOPNHHPYULAJOAE-DQRAZIAOSA-N
MW456.55 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 4228592) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID4228592
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H20N4O4S2/c1-23-17-9-8-15(25(28)29)11-18(17)31-21(23)22-19(26)12-30-13-20(27)24-10-4-6-14-5-2-3-7-16(14)24/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b22-21-
InChIKeyOPNHHPYULAJOAE-DQRAZIAOSA-N
XLogP3.29
TPSA97.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3512616
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3620959
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4083477
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4164434
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4165531
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4148578
ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4166766
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3428166
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4156356
methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5103309
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (CID 4228592) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is OPNHHPYULAJOAE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-23-17-9-8-15(25(28)29)11-18(17)31-21(23)22-19(26)12-30-13-20(27)24-10-4-6-14-5-2-3-7-16(14)24/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b22-21-.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 4228592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).