1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H18N4O3S — CID 155431887

IUPAC1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1ccc2c(c1)C(=O)N=S2(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H18N4O3S/c22-11-12-7-8-18-17(9-12)20(26)24-29(18,28)25-21(27)23-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19/h7-10H,1-6H2,(H2,23,24,25,26,27,28)
InChIKeyLEXSDZYKTWCQAO-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.25
Rot. Bonds2

About 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155431887) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155431887
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1ccc2c(c1)C(=O)N=S2(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H18N4O3S/c22-11-12-7-8-18-17(9-12)20(26)24-29(18,28)25-21(27)23-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19/h7-10H,1-6H2,(H2,23,24,25,26,27,28)
InChIKeyLEXSDZYKTWCQAO-UHFFFAOYSA-N
XLogP3.25
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

1-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155431884
1-(6-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155432052
1-(1,3-dioxo-[1,3]thiazolo[4,5-d][1,2]thiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166042455
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide
CID 167697978
5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 155744634
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 145139672
(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 146658438
N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766779

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155431887) is 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#Cc1ccc2c(c1)C(=O)N=S2(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is LEXSDZYKTWCQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c22-11-12-7-8-18-17(9-12)20(26)24-29(18,28)25-21(27)23-19-15-5-1-3-13(15)10-14-4-2-6-16(14)19/h7-10H,1-6H2,(H2,23,24,25,26,27,28).
What are the key properties of 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 406.47 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155431887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).