(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate

C21H14FN3O4S2 — CID 121464904

IUPAC(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCc1ccccc1F
InChIInChI=1S/C21H14FN3O4S2/c22-14-6-2-1-5-12(14)11-29-21(28)25-17(26)13-9-10-30-19(13)24-18(27)20-23-15-7-3-4-8-16(15)31-20/h1-10H,11H2,(H,24,27)(H,25,26,28)
InChIKeyQHTIQXSDDHEKRB-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.82
Rot. Bonds5

About (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate

(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 121464904) has the molecular formula C21H14FN3O4S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
PubChem CID121464904
Molecular FormulaC21H14FN3O4S2
Molecular Weight455.49 g/mol
Exact Mass455.04
IUPAC Name(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCc1ccccc1F
InChIInChI=1S/C21H14FN3O4S2/c22-14-6-2-1-5-12(14)11-29-21(28)25-17(26)13-9-10-30-19(13)24-18(27)20-23-15-7-3-4-8-16(15)31-20/h1-10H,11H2,(H,24,27)(H,25,26,28)
InChIKeyQHTIQXSDDHEKRB-UHFFFAOYSA-N
XLogP4.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 121464904) is (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate is O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is QHTIQXSDDHEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S2/c22-14-6-2-1-5-12(14)11-29-21(28)25-17(26)13-9-10-30-19(13)24-18(27)20-23-15-7-3-4-8-16(15)31-20/h1-10H,11H2,(H,24,27)(H,25,26,28).
What are the key properties of (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate?
(2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 455.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121464904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).