3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide

C19H17N5O4S — CID 14913746

IUPAC3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc([C@H]2CN3CCSC3=N2)c1
InChIInChI=1S/C19H17N5O4S/c25-17(13-4-2-6-15(10-13)24(27)28)22-18(26)20-14-5-1-3-12(9-14)16-11-23-7-8-29-19(23)21-16/h1-6,9-10,16H,7-8,11H2,(H2,20,22,25,26)/t16-/m1/s1
InChIKeyKGHKBCOLWWSKGF-MRXNPFEDSA-N
MW411.44 g/mol
LogP3.02
Rot. Bonds4

About 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide

3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide (PubChem CID 14913746) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide
PubChem CID14913746
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc([C@H]2CN3CCSC3=N2)c1
InChIInChI=1S/C19H17N5O4S/c25-17(13-4-2-6-15(10-13)24(27)28)22-18(26)20-14-5-1-3-12(9-14)16-11-23-7-8-29-19(23)21-16/h1-6,9-10,16H,7-8,11H2,(H2,20,22,25,26)/t16-/m1/s1
InChIKeyKGHKBCOLWWSKGF-MRXNPFEDSA-N
XLogP3.02
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-chloro-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 21441141
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
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CID 42806172
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
CID 761570
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide?
The IUPAC name of 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide (CID 14913746) is 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide?
The canonical SMILES for 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide is O=C(NC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc([C@H]2CN3CCSC3=N2)c1.
What is the InChIKey of 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide?
The InChIKey is KGHKBCOLWWSKGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N5O4S/c25-17(13-4-2-6-15(10-13)24(27)28)22-18(26)20-14-5-1-3-12(9-14)16-11-23-7-8-29-19(23)21-16/h1-6,9-10,16H,7-8,11H2,(H2,20,22,25,26)/t16-/m1/s1.
What are the key properties of 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide?
3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide has a molecular weight of 411.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[3-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 14913746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).