(3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

C32H28FN5O6S2 — CID 138374743

About (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

(3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 138374743) has the molecular formula C32H28FN5O6S2 and a molecular weight of 661.74 g/mol. Its IUPAC name is (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 138374743
• Molecular Formula: C32H28FN5O6S2
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.15
• IUPAC Name: (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: [C-]#[N+]c1cccc(COC(=O)Nc2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)C5CC5)nc4cc3F)cc2)c1
• InChI: InChI=1S/C32H28FN5O6S2/c1-34-22-4-2-3-18(13-22)17-44-32(41)37-21-7-5-19(6-8-21)24-14-27-26(15-25(24)33)38-31(45-27)29(46(42,43)23-11-12-23)30(40)35-16-28(39)36-20-9-10-20/h2-8,13-15,20,23,29H,9-12,16-17H2,(H,35,40)(H,36,39)(H,37,41)
• InChIKey: JJQIAUNWFICSTK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The IUPAC name of (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 138374743) is (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

What is the SMILES notation for (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The canonical SMILES for (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is [C-]#[N+]c1cccc(COC(=O)Nc2ccc(-c3cc4sc(C(C(=O)NCC(=O)NC5CC5)S(=O)(=O)C5CC5)nc4cc3F)cc2)c1.

What is the InChIKey of (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The InChIKey is JJQIAUNWFICSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O6S2/c1-34-22-4-2-3-18(13-22)17-44-32(41)37-21-7-5-19(6-8-21)24-14-27-26(15-25(24)33)38-31(45-27)29(46(42,43)23-11-12-23)30(40)35-16-28(39)36-20-9-10-20/h2-8,13-15,20,23,29H,9-12,16-17H2,(H,35,40)(H,36,39)(H,37,41).

What are the key properties of (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

(3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 661.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-isocyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-cyclopropylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 138374743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).