N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine

C18H16N6S — CID 155556729

IUPACN-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N/N=C(/C=C/c2ccc[nH]2)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H16N6S/c1-12-11-25-18(20-12)24-23-16(9-8-13-5-4-10-19-13)17-21-14-6-2-3-7-15(14)22-17/h2-11,19H,1H3,(H,20,24)(H,21,22)/b9-8+,23-16-
InChIKeyXLGXOXPVQXCGON-MDCPQEPSSA-N
MW348.44 g/mol
LogP4.19
Rot. Bonds5

About N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine

N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 155556729) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine
PubChem CID155556729
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC NameN-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N/N=C(/C=C/c2ccc[nH]2)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H16N6S/c1-12-11-25-18(20-12)24-23-16(9-8-13-5-4-10-19-13)17-21-14-6-2-3-7-15(14)22-17/h2-11,19H,1H3,(H,20,24)(H,21,22)/b9-8+,23-16-
InChIKeyXLGXOXPVQXCGON-MDCPQEPSSA-N
XLogP4.19
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine (CID 155556729) is N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(N/N=C(/C=C/c2ccc[nH]2)c2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is XLGXOXPVQXCGON-MDCPQEPSSA-N. The full InChI is InChI=1S/C18H16N6S/c1-12-11-25-18(20-12)24-23-16(9-8-13-5-4-10-19-13)17-21-14-6-2-3-7-15(14)22-17/h2-11,19H,1H3,(H,20,24)(H,21,22)/b9-8+,23-16-.
What are the key properties of N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine?
N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 348.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-1-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enylidene]amino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 155556729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).