N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

C19H15N7O3S — CID 52945347

IUPACN-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C19H15N7O3S/c1-11(27)22-12-2-4-13(5-3-12)24-19-20-9-16(26(28)29)18(25-19)23-14-6-7-15-17(8-14)30-10-21-15/h2-10H,1H3,(H,22,27)(H2,20,23,24,25)
InChIKeyLPDGUNUCCXNKDS-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 52945347) has the molecular formula C19H15N7O3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID52945347
Molecular FormulaC19H15N7O3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC NameN-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C19H15N7O3S/c1-11(27)22-12-2-4-13(5-3-12)24-19-20-9-16(26(28)29)18(25-19)23-14-6-7-15-17(8-14)30-10-21-15/h2-10H,1H3,(H,22,27)(H2,20,23,24,25)
InChIKeyLPDGUNUCCXNKDS-UHFFFAOYSA-N
XLogP4.44
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (CID 52945347) is N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1.
What is the InChIKey of N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is LPDGUNUCCXNKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S/c1-11(27)22-12-2-4-13(5-3-12)24-19-20-9-16(26(28)29)18(25-19)23-14-6-7-15-17(8-14)30-10-21-15/h2-10H,1H3,(H,22,27)(H2,20,23,24,25).
What are the key properties of N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 52945347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).