5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C19H16ClN3O5S — CID 41136332

IUPAC5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H16ClN3O5S/c1-2-5-22-14-9-15-16(28-7-6-27-15)10-17(14)29-19(22)21-18(24)12-8-11(20)3-4-13(12)23(25)26/h3-4,8-10H,2,5-7H2,1H3/b21-19-
InChIKeyKWVXYPADLCULNT-VZCXRCSSSA-N
MW433.87 g/mol
LogP4.19
Rot. Bonds4

About 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41136332) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID41136332
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Name5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H16ClN3O5S/c1-2-5-22-14-9-15-16(28-7-6-27-15)10-17(14)29-19(22)21-18(24)12-8-11(20)3-4-13(12)23(25)26/h3-4,8-10H,2,5-7H2,1H3/b21-19-
InChIKeyKWVXYPADLCULNT-VZCXRCSSSA-N
XLogP4.19
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.19
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'}

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Related Compounds

5-chloro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-nitrobenzamide
CID 7154089
2-bromo-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41135949
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
methyl 2-[2-(2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006692
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 7541179
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43978932
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 41136267
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 74748705
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
2,3-dimethoxy-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7541232

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 41136332) is 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3.
What is the InChIKey of 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is KWVXYPADLCULNT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-2-5-22-14-9-15-16(28-7-6-27-15)10-17(14)29-19(22)21-18(24)12-8-11(20)3-4-13(12)23(25)26/h3-4,8-10H,2,5-7H2,1H3/b21-19-.
What are the key properties of 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 433.87 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41136332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).