2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide

C19H18ClN3O4S — CID 41136958

IUPAC2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H18ClN3O4S/c1-4-9-22-16-15(27-3)8-5-11(2)17(16)28-19(22)21-18(24)13-10-12(23(25)26)6-7-14(13)20/h5-8,10H,4,9H2,1-3H3/b21-19-
InChIKeyBHBITYNIVSONMR-VZCXRCSSSA-N
MW419.89 g/mol
LogP4.73
Rot. Bonds5

About 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide

2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide (PubChem CID 41136958) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
PubChem CID41136958
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c(C)ccc(OC)c21
InChIInChI=1S/C19H18ClN3O4S/c1-4-9-22-16-15(27-3)8-5-11(2)17(16)28-19(22)21-18(24)13-10-12(23(25)26)6-7-14(13)20/h5-8,10H,4,9H2,1-3H3/b21-19-
InChIKeyBHBITYNIVSONMR-VZCXRCSSSA-N
XLogP4.73
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
2-chloro-N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136983
2,4-dichloro-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885192
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7541284
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849030
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 41136926
2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41136978
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide (CID 41136958) is 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide is CCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c(C)ccc(OC)c21.
What is the InChIKey of 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?
The InChIKey is BHBITYNIVSONMR-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-4-9-22-16-15(27-3)8-5-11(2)17(16)28-19(22)21-18(24)13-10-12(23(25)26)6-7-14(13)20/h5-8,10H,4,9H2,1-3H3/b21-19-.
What are the key properties of 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide has a molecular weight of 419.89 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide is sourced from PubChem (CID 41136958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).