2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C18H10ClN3O5S — CID 41007375

IUPAC2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H10ClN3O5S/c1-2-5-21-13-7-14-15(27-9-26-14)8-16(13)28-18(21)20-17(23)11-6-10(22(24)25)3-4-12(11)19/h1,3-4,6-8H,5,9H2/b20-18-
InChIKeyJILGNRPSFJPKIF-ZZEZOPTASA-N
MW415.81 g/mol
LogP3.37
Rot. Bonds3

About 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 41007375) has the molecular formula C18H10ClN3O5S and a molecular weight of 415.81 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID41007375
Molecular FormulaC18H10ClN3O5S
Molecular Weight415.81 g/mol
Exact Mass415.00
IUPAC Name2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H10ClN3O5S/c1-2-5-21-13-7-14-15(27-9-26-14)8-16(13)28-18(21)20-17(23)11-6-10(22(24)25)3-4-12(11)19/h1,3-4,6-8H,5,9H2/b20-18-
InChIKeyJILGNRPSFJPKIF-ZZEZOPTASA-N
XLogP3.37
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007011
2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 40951585
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852079
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
CID 43945756
2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978665
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 41007375) is 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc3c(cc21)OCO3.
What is the InChIKey of 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is JILGNRPSFJPKIF-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H10ClN3O5S/c1-2-5-21-13-7-14-15(27-9-26-14)8-16(13)28-18(21)20-17(23)11-6-10(22(24)25)3-4-12(11)19/h1,3-4,6-8H,5,9H2/b20-18-.
What are the key properties of 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 415.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 41007375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).