2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C17H13Cl2N3O3S — CID 43984974

IUPAC2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13Cl2N3O3S/c1-2-7-21-14-6-4-11(22(24)25)9-15(14)26-17(21)20-16(23)12-5-3-10(18)8-13(12)19/h3-6,8-9H,2,7H2,1H3/b20-17-
InChIKeyWKZASZMCPOPRHX-JZJYNLBNSA-N
MW410.28 g/mol
LogP5.07
Rot. Bonds4

About 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43984974) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43984974
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13Cl2N3O3S/c1-2-7-21-14-6-4-11(22(24)25)9-15(14)26-17(21)20-16(23)12-5-3-10(18)8-13(12)19/h3-6,8-9H,2,7H2,1H3/b20-17-
InChIKeyWKZASZMCPOPRHX-JZJYNLBNSA-N
XLogP5.07
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
2,4-dichloro-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984080
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
2,4-dichloro-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979791
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
2,4-dichloro-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134090
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43984974) is 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WKZASZMCPOPRHX-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c1-2-7-21-14-6-4-11(22(24)25)9-15(14)26-17(21)20-16(23)12-5-3-10(18)8-13(12)19/h3-6,8-9H,2,7H2,1H3/b20-17-.
What are the key properties of 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 410.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43984974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).