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

C50H35N7O2S2 — CID 137006702

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C50H35N7O2S2/c1-29-17-9-11-23-33(29)47(58)56-45-41(49-51-35-25-13-15-27-37(35)60-49)39(31-19-5-3-6-20-31)43(54-45)53-44-40(32-21-7-4-8-22-32)42(50-52-36-26-14-16-28-38(36)61-50)46(55-44)57-48(59)34-24-12-10-18-30(34)2/h3-28,54H,1-2H3,(H,56,58)(H,53,55,57,59)
InChIKeyLTVMONXTTWDMPY-UHFFFAOYSA-N
MW830.01 g/mol
LogP11.92
Rot. Bonds8

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

N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006702) has the molecular formula C50H35N7O2S2 and a molecular weight of 830.01 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID137006702
Molecular FormulaC50H35N7O2S2
Molecular Weight830.01 g/mol
Exact Mass829.23
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C50H35N7O2S2/c1-29-17-9-11-23-33(29)47(58)56-45-41(49-51-35-25-13-15-27-37(35)60-49)39(31-19-5-3-6-20-31)43(54-45)53-44-40(32-21-7-4-8-22-32)42(50-52-36-26-14-16-28-38(36)61-50)46(55-44)57-48(59)34-24-12-10-18-30(34)2/h3-28,54H,1-2H3,(H,56,58)(H,53,55,57,59)
InChIKeyLTVMONXTTWDMPY-UHFFFAOYSA-N
XLogP11.92
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-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)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 137006702) is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-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)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-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)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is LTVMONXTTWDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N7O2S2/c1-29-17-9-11-23-33(29)47(58)56-45-41(49-51-35-25-13-15-27-37(35)60-49)39(31-19-5-3-6-20-31)43(54-45)53-44-40(32-21-7-4-8-22-32)42(50-52-36-26-14-16-28-38(36)61-50)46(55-44)57-48(59)34-24-12-10-18-30(34)2/h3-28,54H,1-2H3,(H,56,58)(H,53,55,57,59).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 830.01 g/mol, XLogP of 11.92, 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)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).