N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide

C54H43N7O2S2 — CID 137006696

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C54H43N7O2S2/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4/h7-28,58H,1-6H3,(H,60,62)(H,57,59,61,63)
InChIKeyYPLLLHLRZUYKEL-UHFFFAOYSA-N
MW886.12 g/mol
LogP13.15
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006696) has the molecular formula C54H43N7O2S2 and a molecular weight of 886.12 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID137006696
Molecular FormulaC54H43N7O2S2
Molecular Weight886.12 g/mol
Exact Mass885.29
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C54H43N7O2S2/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4/h7-28,58H,1-6H3,(H,60,62)(H,57,59,61,63)
InChIKeyYPLLLHLRZUYKEL-UHFFFAOYSA-N
XLogP13.15
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.12
LogP ≤ 513.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 137006696) is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccc(C2=C(c3nc4ccccc4s3)C(NC(=O)c3ccccc3C)=N/C2=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is YPLLLHLRZUYKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N7O2S2/c1-29-23-25-35(33(5)27-29)43-45(53-55-39-19-11-13-21-41(39)64-53)49(60-51(62)37-17-9-7-15-31(37)3)58-47(43)57-48-44(36-26-24-30(2)28-34(36)6)46(54-56-40-20-12-14-22-42(40)65-54)50(59-48)61-52(63)38-18-10-8-16-32(38)4/h7-28,58H,1-6H3,(H,60,62)(H,57,59,61,63).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 886.12 g/mol, XLogP of 13.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).