N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide

C18H12ClN3O4S — CID 7590156

IUPACN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
SMILESCOc1ccc(Cl)c2sc(NNC(=O)c3cc4ccccc4oc3=O)nc12
InChIInChI=1S/C18H12ClN3O4S/c1-25-13-7-6-11(19)15-14(13)20-18(27-15)22-21-16(23)10-8-9-4-2-3-5-12(9)26-17(10)24/h2-8H,1H3,(H,20,22)(H,21,23)
InChIKeyBDUDMWMQIOXKEV-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.82
Rot. Bonds4

About N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide

N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide (PubChem CID 7590156) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
PubChem CID7590156
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC NameN'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
SMILESCOc1ccc(Cl)c2sc(NNC(=O)c3cc4ccccc4oc3=O)nc12
InChIInChI=1S/C18H12ClN3O4S/c1-25-13-7-6-11(19)15-14(13)20-18(27-15)22-21-16(23)10-8-9-4-2-3-5-12(9)26-17(10)24/h2-8H,1H3,(H,20,22)(H,21,23)
InChIKeyBDUDMWMQIOXKEV-UHFFFAOYSA-N
XLogP3.82
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
CID 43953293
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7590071
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
N-(5-chloro-2,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1243980
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 2150730
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzohydrazide
CID 41074302
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanylacetohydrazide
CID 41074275
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide;hydrochloride
CID 44924820
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 41346632
N-(2,4-dimethoxy-3-methylphenyl)-2-oxochromene-3-carboxamide
CID 110792977

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide?
The IUPAC name of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide (CID 7590156) is N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide.
What is the SMILES notation for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide?
The canonical SMILES for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide is COc1ccc(Cl)c2sc(NNC(=O)c3cc4ccccc4oc3=O)nc12.
What is the InChIKey of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide?
The InChIKey is BDUDMWMQIOXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c1-25-13-7-6-11(19)15-14(13)20-18(27-15)22-21-16(23)10-8-9-4-2-3-5-12(9)26-17(10)24/h2-8H,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide?
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide has a molecular weight of 401.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide is sourced from PubChem (CID 7590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).