2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole

C12H15ClN4O2S — CID 44556633

IUPAC2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1\NC2CCCCC2N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H15ClN4O2S/c13-12-14-5-8(20-12)6-16-10-4-2-1-3-9(10)15-11(16)7-17(18)19/h5,7,9-10,15H,1-4,6H2/b11-7+
InChIKeyDLZQEPQTBKDLNJ-YRNVUSSQSA-N
MW314.80 g/mol
LogP2.59
Rot. Bonds3

About 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 44556633) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID44556633
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1\NC2CCCCC2N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H15ClN4O2S/c13-12-14-5-8(20-12)6-16-10-4-2-1-3-9(10)15-11(16)7-17(18)19/h5,7,9-10,15H,1-4,6H2/b11-7+
InChIKeyDLZQEPQTBKDLNJ-YRNVUSSQSA-N
XLogP2.59
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
CID 22946078
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 75392442
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513494
(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
CID 177457609
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79765110
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666837
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 71649579
2-chloro-5-(diazinan-1-ylmethyl)-1,3-thiazole
CID 130856912
(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-amine
CID 86318021
N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole (CID 44556633) is 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])/C=C1\NC2CCCCC2N1Cc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is DLZQEPQTBKDLNJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c13-12-14-5-8(20-12)6-16-10-4-2-1-3-9(10)15-11(16)7-17(18)19/h5,7,9-10,15H,1-4,6H2/b11-7+.
What are the key properties of 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 314.80 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2E)-2-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 44556633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).