2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C18H21N3O4S2 — CID 46686654

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S2/c1-11-3-5-13-16(7-11)27-18(19-13)20-17(22)10-26-9-12-4-6-15(25-2)14(8-12)21(23)24/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20,22)
InChIKeyHLFWXEHRPQUDFC-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.06
Rot. Bonds7

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 46686654) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID46686654
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S2/c1-11-3-5-13-16(7-11)27-18(19-13)20-17(22)10-26-9-12-4-6-15(25-2)14(8-12)21(23)24/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20,22)
InChIKeyHLFWXEHRPQUDFC-UHFFFAOYSA-N
XLogP4.06
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
3-(3-fluoro-4-methoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46564510
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55677425
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 46686654) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(CSCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HLFWXEHRPQUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-11-3-5-13-16(7-11)27-18(19-13)20-17(22)10-26-9-12-4-6-15(25-2)14(8-12)21(23)24/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 46686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).