4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide

C27H21N5O2S — CID 5068021

IUPAC4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C27H21N5O2S/c28-18-9-5-16(6-10-18)25(33)30-20-13-14-22(31-26(34)17-7-11-19(29)12-8-17)21(15-20)27-32-23-3-1-2-4-24(23)35-27/h1-15H,28-29H2,(H,30,33)(H,31,34)
InChIKeyYUYWNOCTBWBMJI-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.63
Rot. Bonds5

About 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide

4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 5068021) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
PubChem CID5068021
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C27H21N5O2S/c28-18-9-5-16(6-10-18)25(33)30-20-13-14-22(31-26(34)17-7-11-19(29)12-8-17)21(15-20)27-32-23-3-1-2-4-24(23)35-27/h1-15H,28-29H2,(H,30,33)(H,31,34)
InChIKeyYUYWNOCTBWBMJI-UHFFFAOYSA-N
XLogP5.63
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
CID 162385461
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide (CID 5068021) is 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide is Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
The InChIKey is YUYWNOCTBWBMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c28-18-9-5-16(6-10-18)25(33)30-20-13-14-22(31-26(34)17-7-11-19(29)12-8-17)21(15-20)27-32-23-3-1-2-4-24(23)35-27/h1-15H,28-29H2,(H,30,33)(H,31,34).
What are the key properties of 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide?
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 479.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 5068021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).